5-Chlorovaleronitrile(6280-87-1) MS
Product Name5-Chlorovaleronitrile
CAS6280-87-1
Molecular FormulaC5H8ClN
Molecular Weight117.58
InChIInChI=1S/C5H8ClN/c6-4-2-1-3-5-7/h1-4H2
InChIKey JSAWFGSXRPCFSW-UHFFFAOYSA-N
SmilesC(#N)CCCCCl
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MassMS-IW-8109 5-chlorovaleronitrile C5H8ClN (Mass of molecular ion: 117)
Source Temperature: 220 °C Sample Temperature: 150 °C Reservoir, 75 eV
26.0 2.5 27.0 11.9 28.0 6.5 29.0 2.5 36.0 1.0 37.0 1.0 38.0 1.9 39.0 11.9 40.0 2.3 41.0 53.8 42.0 3.5 49.0 5.9 50.0 1.2 51.0 3.4 52.0 3.0 53.0 5.2 54.0 100.0 55.0 31.6 56.0 1.4 62.0 1.8 63.0 4.1 64.0 1.1 65.0 1.4 66.0 2.0 67.0 1.0 68.0 6.5 75.0 2.5 77.0 2.3 80.0 4.9 81.0 2.7 82.0 18.3 83.0 1.0 90.0 1.1 118.0 2.8
400 MHz in CDCl3
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1H NMR 399.65 MHz C5 H8 Cl N 0.05 ml : 0.5 ml CDCl3 5-chlorovaleronitrile 
Assign. Shift(ppm)
A 3.593 B 2.418 C 1.933 D 1.842
Hz ppm Int.1442.38 3.610 565 1440.06 3.604 74 1438.96 3.601 85 1436.16 3.594 950 1430.05 3.579 672 973.39 2.436 578 966.43 2.419 1000 959.47 2.401 608 789.06 1.975 71 787.72 1.972 65 783.08 1.960 149 781.98 1.957 163 781.13 1.955 175 778.08 1.947 115 776.12 1.942 243 774.29 1.938 219 773.68 1.936 225 773.07 1.935 199 771.97 1.932 197 770.02 1.927 159 767.21 1.920 370 765.63 1.916 164 763.31 1.910 51 761.47 1.906 161 760.25 1.903 90 759.52 1.901 96 750.61 1.879 89 750.12 1.877 82 748.54 1.873 166 744.02 1.862 115 741.94 1.857 382 740.11 1.852 162 737.92 1.847 144 737.30 1.845 135 735.11 1.840 348 733.28 1.835 301 730.83 1.829 89 730.10 1.827 89 728.03 1.822 195 726.44 1.818 244 720.95 1.804 68 719.48 1.801 74
in CDCl3
liquid film
